{"assay_preparations":[{"chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","entity_type":"buffer_additive","exact_ccd_id":"BTB","identity_note":"Complete deposited identity retained; no connectivity-only or name-only merge.","identity_status":"exact_single_CCD_identity","modeled_candidate_ccd_ids":"[]","modeled_candidate_chemical_ids":"[]","name":"Bis-Tris","preparation_id":"PREP:BIS-TRIS","role":"buffer","sequence_if_defined":null}],"assays_without_exact_contact_link":[],"interpretation":"Exact links require chemical identity and the same native target/domain. An assay value remains attached to its measured construct and preparation. Unresolved and negative observations remain available without an exact-contact link.","protein":{"aliases":"[\"Cysteine methyltransferase DNMT3A\",\"DNA MTase HsaIIIA\",\"DNA methyltransferase HsaIIIA\",\"M.HsaIIIA\"]","attribution":"UniProt, CC BY 4.0","gene":"DNMT3A","length":912,"membership_tier":"annotation_supported","name":"DNA (cytosine-5)-methyltransferase 3A","organism":"Homo sapiens","protein_existence_caution":null,"protein_id":"UP:Q9Y6K1","sequence":"MPAMPSSGPGDTSSSAAEREEDRKDGEEQEEPRGKEERQEPSTTARKVGRPGRKRKHPPVESGDTPKDPAVISKSPSMAQDSGASELLPNGDLEKRSEPQPEEGSPAGGQKGGAPAEGEGAAETLPEASRAVENGCCTPKEGRGAPAEAGKEQKETNIESMKMEGSRGRLRGGLGWESSLRQRPMPRLTFQAGDPYYISKRKRDEWLARWKREAEKKAKVIAGMNAVEENQGPGESQKVEEASPPAVQQPTDPASPTVATTPEPVGSDAGDKNATKAGDDEPEYEDGRGFGIGELVWGKLRGFSWWPGRIVSWWMTGRSRAAEGTRWVMWFGDGKFSVVCVEKLMPLSSFCSAFHQATYNKQPMYRKAIYEVLQVASSRAGKLFPVCHDSDESDTAKAVEVQNKPMIEWALGGFQPSGPKGLEPPEEEKNPYKEVYTDMWVEPEAAAYAPPPPAKKPRKSTAEKPKVKEIIDERTRERLVYEVRQKCRNIEDICISCGSLNVTLEHPLFVGGMCQNCKNCFLECAYQYDDDGYQSYCTICCGGREVLMCGNNNCCRCFCVECVDLLVGPGAAQAAIKEDPWNCYMCGHKGTYGLLRRREDWPSRLQMFFANNHDQEFDPPKVYPPVPAEKRKPIRVLSLFDGIATGLLVLKDLGIQVDRYIASEVCEDSITVGMVRHQGKIMYVGDVRSVTQKHIQEWGPFDLVIGGSPCNDLSIVNPARKGLYEGTGRLFFEFYRLLHDARPKEGDDRPFFWLFENVVAMGVSDKRDISRFLESNPVMIDAKEVSAAHRARYFWGNLPGMNRPLASTVNDKLELQECLEHGRIAKFSKVRTITTRSNSIKQGKDQHFPVFMNEKEDILWCTEMERVFGFPVHYTDVSNMSRLARQRLLGRSWSVPVIRHLFAPLKEYFACV","sequence_sha256":"52ea10c47364c98bc0b066941229148e42ad779b70b1b8569855db412b95cacd","source_url":"https://www.uniprot.org/uniprotkb/Q9Y6K1","taxonomy_id":"9606","uniprot":"Q9Y6K1"},"structure_contact_assay_links":[{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:A:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"native_annotation_core_contact","contact_distance_rank":1,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:F:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":2.6798,"minimum_core_distance_angstrom":2.6798,"multiple_contacting_mapped_chains":0,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"A","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:F:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:A","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null},{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:B:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"native_annotation_core_contact","contact_distance_rank":1,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:G:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":2.563,"minimum_core_distance_angstrom":2.563,"multiple_contacting_mapped_chains":0,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"B","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:G:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:B","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null},{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:C:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"native_annotation_core_contact","contact_distance_rank":1,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:I:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":2.4073,"minimum_core_distance_angstrom":2.4073,"multiple_contacting_mapped_chains":1,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"C","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:C","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null},{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:E:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"isolated_construct_contact_outside_annotations","contact_distance_rank":2,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:I:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":9.6538,"minimum_core_distance_angstrom":9.6538,"multiple_contacting_mapped_chains":1,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"E","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null},{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:D:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"native_annotation_core_contact","contact_distance_rank":1,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:J:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":2.619,"minimum_core_distance_angstrom":2.619,"multiple_contacting_mapped_chains":0,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"D","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:J:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:D","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null},{"assay_construct_end":null,"assay_construct_start":null,"assay_evidence_class":"structural_occupancy_association","assay_record_id":"PWWP:ASSAY:0033","assay_type":"No pharmacological activity assigned","ccd_id":"BTB","chain_id":"PDB:3LLR:CHAIN:E:UP:Q9Y6K1","chemical_id":"INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N","compound_name":"Bis-Tris","contact_class":"native_annotation_core_contact","contact_distance_rank":1,"domain_id":"UP:Q9Y6K1:PWWP1","evidence_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/","ligand_instance_id":"PDB:3LLR:LIG:K:BTB:154:.","link_semantics":"same exact chemical identity and native domain; construct equivalence not assumed","minimum_Pfam_distance_angstrom":2.6371,"minimum_core_distance_angstrom":2.6371,"multiple_contacting_mapped_chains":0,"pdb_id":"3LLR","potency_transferred_to_crystal_construct":0,"preparation_id":"PREP:BIS-TRIS","protein_id":"UP:Q9Y6K1","protein_label_asym_id":"E","remaining_uncertainty":"Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.","site_id":"PDB:3LLR:LIG:K:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E","source_verification_scope":"local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected","units":null,"value":null,"value_operator":null}]}
